[2-(3-aminopropyl)pyrrolidin-1-yl]-(1,1-dioxothian-2-yl)methanone

C13H24N2O3S — CID 104522504

IUPAC[2-(3-aminopropyl)pyrrolidin-1-yl]-(1,1-dioxothian-2-yl)methanone
SMILESNCCCC1CCCN1C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C13H24N2O3S/c14-8-3-5-11-6-4-9-15(11)13(16)12-7-1-2-10-19(12,17)18/h11-12H,1-10,14H2
InChIKeyMNYQHSZXEGGVDC-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.68
Rot. Bonds4

About [2-(3-aminopropyl)pyrrolidin-1-yl]-(1,1-dioxothian-2-yl)methanone

[2-(3-aminopropyl)pyrrolidin-1-yl]-(1,1-dioxothian-2-yl)methanone (PubChem CID 104522504) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is [2-(3-aminopropyl)pyrrolidin-1-yl]-(1,1-dioxothian-2-yl)methanone.

Molecular Properties

Compound Name[2-(3-aminopropyl)pyrrolidin-1-yl]-(1,1-dioxothian-2-yl)methanone
PubChem CID104522504
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name[2-(3-aminopropyl)pyrrolidin-1-yl]-(1,1-dioxothian-2-yl)methanone
SMILESNCCCC1CCCN1C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C13H24N2O3S/c14-8-3-5-11-6-4-9-15(11)13(16)12-7-1-2-10-19(12,17)18/h11-12H,1-10,14H2
InChIKeyMNYQHSZXEGGVDC-UHFFFAOYSA-N
XLogP0.68
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1-dioxothian-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 104520841
(1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635971
[2-(3-aminopropyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 63765952
1-[2-(3-aminopropyl)pyrrolidin-1-yl]-2-cyclohexylethanone
CID 55241586
[2-(3-aminopropyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone
CID 79155943
1-[2-(3-aminopropyl)pyrrolidin-1-yl]pentan-1-one
CID 63767295
2-(3-aminopropyl)-N-methylpiperidine-1-carboxamide
CID 82506005
2-(3-aminopropyl)-N-cyclopropylpyrrolidine-1-carboxamide
CID 63767696
1-[2-(3-aminopropyl)pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 63767297
[2-(2-aminoethyl)piperidin-1-yl]-cyclohexylmethanone
CID 63755194
2-(3-aminopropyl)piperidine-1-carbodithioic acid
CID 87556906
tert-butyl (2R)-2-(3-aminopropyl)piperidine-1-carboxylate
CID 34178148

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopropyl)pyrrolidin-1-yl]-(1,1-dioxothian-2-yl)methanone?
The IUPAC name of [2-(3-aminopropyl)pyrrolidin-1-yl]-(1,1-dioxothian-2-yl)methanone (CID 104522504) is [2-(3-aminopropyl)pyrrolidin-1-yl]-(1,1-dioxothian-2-yl)methanone.
What is the SMILES notation for [2-(3-aminopropyl)pyrrolidin-1-yl]-(1,1-dioxothian-2-yl)methanone?
The canonical SMILES for [2-(3-aminopropyl)pyrrolidin-1-yl]-(1,1-dioxothian-2-yl)methanone is NCCCC1CCCN1C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of [2-(3-aminopropyl)pyrrolidin-1-yl]-(1,1-dioxothian-2-yl)methanone?
The InChIKey is MNYQHSZXEGGVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c14-8-3-5-11-6-4-9-15(11)13(16)12-7-1-2-10-19(12,17)18/h11-12H,1-10,14H2.
What are the key properties of [2-(3-aminopropyl)pyrrolidin-1-yl]-(1,1-dioxothian-2-yl)methanone?
[2-(3-aminopropyl)pyrrolidin-1-yl]-(1,1-dioxothian-2-yl)methanone has a molecular weight of 288.41 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminopropyl)pyrrolidin-1-yl]-(1,1-dioxothian-2-yl)methanone is sourced from PubChem (CID 104522504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).